(±)-AC 7954 hydrochloride - ≥98% , CAS No.477313-09-0

CAS: 477313-09-0 Cat. No.: A287549 Molecular Weight: 366.28 PubChem CID: 9907171

GRADE & PURITY ≥98%

Synonyms

CUA31309 | AKOS024457127 | 3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-4H-isochromen-1-one;hydrochloride | (+/-)-AC 7954 HYDROCHLORIDE | 1H-2-Benzopyran-1-one, 3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3,4-dihydro-, (Hydrochloride) (1:1) | 1H-2-Benz

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

CUA31309 | AKOS024457127 | 3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-4H-isochromen-1-one;hydrochloride | (+/-)-AC 7954 HYDROCHLORIDE | 1H-2-Benzopyran-1-one, 3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-3, 4-dihydro-, (Hydrochloride) (1:1) | 1H-2-Benz

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Highly selective, non-peptide urotensin-II (UT) receptor agonist that displays potent activity at human and rat UT receptors (pEC50values are 6.5 and 6.7 respectively).

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)CCC1(CC2=CC=CC=C2C(=O)O1)C3=CC=C(C=C3)Cl.Cl
• IUPAC Name: 3-(4-chlorophenyl)-3-[2-(dimethylamino)ethyl]-4H-isochromen-1-one;hydrochloride
• InChIKey: AJPGLOWFIBOGMH-UHFFFAOYSA-N
• INCHI: 1S/C19H20ClNO2.ClH/c1-21(2)12-11-19(15-7-9-16(20)10-8-15)13-14-5-3-4-6-17(14)18(22)23-19;/h3-10H,11-13H2,1-2H3;1H
• Isomeric SMILES: CN(C)CCC1(CC2=CC=CC=C2C(=O)O1)C3=CC=C(C=C3)Cl.Cl
• PubChem CID: 9907171
• Molecular Weight: 366.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 2-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 2-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzopyrans
• Alternative Parents: Chlorobenzenes Aralkylamines Aryl chlorides Trialkylamines Lactones Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzopyran - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Lactone - Carboxylic acid derivative - Oxacycle - Organonitrogen compound - Organooxygen compound - Hydrochloride - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

UTS2R Tchem Urotensin II receptor (1388 Activities)

Discover Target: UTS2R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 27.47, Max Conc. mM: 75; Solvent:DMSO, Max Conc. mg/mL: 27.47, Max Conc. mM: 75
• Sensitivity: Heat sensitive; Monisture sensitive
• Molecular Weight: 366.300 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 365.095 Da
• Monoisotopic Mass: 365.095 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 420.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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